2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide

C13H17BrFNO2 — CID 103772342

IUPAC2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
SMILESCC(C)(CCO)CNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO2/c1-13(2,5-6-17)8-16-12(18)10-4-3-9(15)7-11(10)14/h3-4,7,17H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyNNJRNBWODHMVPD-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.73
Rot. Bonds5

About 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide

2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide (PubChem CID 103772342) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
PubChem CID103772342
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
SMILESCC(C)(CCO)CNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO2/c1-13(2,5-6-17)8-16-12(18)10-4-3-9(15)7-11(10)14/h3-4,7,17H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyNNJRNBWODHMVPD-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 113258866
2-bromo-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103825239
2-bromo-4-fluoro-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 113343240
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
5-bromo-2-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772446
2,5-dibromo-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 104920342
2-bromo-N-(5-bromo-2,2-dimethylpentyl)-5-fluorobenzamide
CID 114149717
2-bromo-N-(4-chloro-2,2-dimethylbutyl)-4-methylbenzamide
CID 114149339
2-bromo-N-(2,2-dimethylbutyl)-5-fluorobenzamide
CID 103461894
2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide
CID 115364720
2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965919
N-(4-amino-2,2-dimethylbutyl)-2,5-difluorobenzamide
CID 106139692

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide (CID 103772342) is 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide is CC(C)(CCO)CNC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide?
The InChIKey is NNJRNBWODHMVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,5-6-17)8-16-12(18)10-4-3-9(15)7-11(10)14/h3-4,7,17H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide?
2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide has a molecular weight of 318.19 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide is sourced from PubChem (CID 103772342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).